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Summary Geometry Related PDB entries

N22

Summary

Name:	5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
Formula:	C17 H20 N4 O2
Formal charge:	0
Formula weight:	312.366 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
OpenEye OEToolkits	1.5.0	5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethyl-pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CC
SMILES_CANONICAL	CACTVS	3.341	CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
SMILES	CACTVS	3.341	CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC
SMILES	OpenEye OEToolkits	1.5.0	CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC
InChI	InChI	1.03	InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
InChIKey	InChI	1.03	NNFDQABYXZBKRK-UHFFFAOYSA-N

219140

PDB entries from 2024-05-01

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